[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate

C18H18FN3O2S2 — CID 87950842

IUPAC[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate
SMILESNC(=S)SC[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C18H18FN3O2S2/c19-14-2-4-15(5-3-14)24-16-6-1-12(8-21-16)9-22-10-13(7-17(22)23)11-26-18(20)25/h1-6,8,13H,7,9-11H2,(H2,20,25)/t13-/m1/s1
InChIKeyBSHVWPAIOYOIHL-CYBMUJFWSA-N
MW391.49 g/mol
LogP3.34
Rot. Bonds6

About [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate

[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate (PubChem CID 87950842) has the molecular formula C18H18FN3O2S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate.

Molecular Properties

Compound Name[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate
PubChem CID87950842
Molecular FormulaC18H18FN3O2S2
Molecular Weight391.49 g/mol
Exact Mass391.08
IUPAC Name[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate
SMILESNC(=S)SC[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C18H18FN3O2S2/c19-14-2-4-15(5-3-14)24-16-6-1-12(8-21-16)9-22-10-13(7-17(22)23)11-26-18(20)25/h1-6,8,13H,7,9-11H2,(H2,20,25)/t13-/m1/s1
InChIKeyBSHVWPAIOYOIHL-CYBMUJFWSA-N
XLogP3.34
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid
CID 87951253
S-[[1-[(6-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666556
4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid
CID 86599816
(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one
CID 90964240
S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667761
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
4-(aminomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168660327
tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111051370
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
(3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
CID 125126392

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate?
The IUPAC name of [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate (CID 87950842) is [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate.
What is the SMILES notation for [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate?
The canonical SMILES for [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate is NC(=S)SC[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1.
What is the InChIKey of [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate?
The InChIKey is BSHVWPAIOYOIHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18FN3O2S2/c19-14-2-4-15(5-3-14)24-16-6-1-12(8-21-16)9-22-10-13(7-17(22)23)11-26-18(20)25/h1-6,8,13H,7,9-11H2,(H2,20,25)/t13-/m1/s1.
What are the key properties of [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate?
[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate has a molecular weight of 391.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate is sourced from PubChem (CID 87950842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).